1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone

C15H15N3O3S — CID 68861211

IUPAC1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc([N+](=O)[O-])cc2)n(C2CC2)c1C
InChIInChI=1S/C15H15N3O3S/c1-9-14(10(2)19)22-15(17(9)12-7-8-12)16-11-3-5-13(6-4-11)18(20)21/h3-6,12H,7-8H2,1-2H3/b16-15-
InChIKeyQNLAWTZEGRWCHA-NXVVXOECSA-N
MW317.37 g/mol
LogP3.54
Rot. Bonds4

About 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone

1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone (PubChem CID 68861211) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone
PubChem CID68861211
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc([N+](=O)[O-])cc2)n(C2CC2)c1C
InChIInChI=1S/C15H15N3O3S/c1-9-14(10(2)19)22-15(17(9)12-7-8-12)16-11-3-5-13(6-4-11)18(20)21/h3-6,12H,7-8H2,1-2H3/b16-15-
InChIKeyQNLAWTZEGRWCHA-NXVVXOECSA-N
XLogP3.54
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-hydroxyethyl)-4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-5-yl]ethanone
CID 16955784
1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 68833067
1-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
CID 16955781
3-acetyl-1-cyclopropyl-4-hydroxy-6-nitroquinolin-2-one
CID 54711814
3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23996195
1-[2-(4-ethylphenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392880
1-[2-(4-chlorophenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392977
methyl 3-cyclohexyl-2-(4-nitrophenyl)imino-1,3-thiazinane-6-carboxylate
CID 10452215
4-nitrophenol;propan-2-one
CID 18924338
1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide
CID 25270457
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
N-(4-chlorophenyl)-3-(2,3-dimethylcyclohexyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23820475

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone (CID 68861211) is 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone is CC(=O)c1s/c(=N\c2ccc([N+](=O)[O-])cc2)n(C2CC2)c1C.
What is the InChIKey of 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone?
The InChIKey is QNLAWTZEGRWCHA-NXVVXOECSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-9-14(10(2)19)22-15(17(9)12-7-8-12)16-11-3-5-13(6-4-11)18(20)21/h3-6,12H,7-8H2,1-2H3/b16-15-.
What are the key properties of 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone?
1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone has a molecular weight of 317.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-4-methyl-2-(4-nitrophenyl)imino-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 68861211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).